3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

C13H22N2O5 — CID 114469245

IUPAC3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESC=C(C)COCCNC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-9(2)6-19-5-4-14-12(18)15-10-7-20-8-13(10,3)11(16)17/h10H,1,4-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyKJGDKEYOZYJHBJ-UHFFFAOYSA-N
MW286.33 g/mol
LogP0.37
Rot. Bonds7

About 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid

3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (PubChem CID 114469245) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
PubChem CID114469245
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
SMILESC=C(C)COCCNC(=O)NC1COCC1(C)C(=O)O
InChIInChI=1S/C13H22N2O5/c1-9(2)6-19-5-4-14-12(18)15-10-7-20-8-13(10,3)11(16)17/h10H,1,4-8H2,2-3H3,(H,16,17)(H2,14,15,18)
InChIKeyKJGDKEYOZYJHBJ-UHFFFAOYSA-N
XLogP0.37
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 50.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-(2-aminoethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66248978
3-methyl-4-(3,3,3-trifluoropropylcarbamoylamino)oxolane-3-carboxylic acid
CID 66249979
4-(2-cyclopentylethylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66250740
3-methyl-4-[(2,2,3,3-tetramethylcyclopropyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 79359495
3-methyl-4-(2-prop-2-enylsulfanylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 114187962
4-acetamido-3-methyloxolane-3-carboxylic acid
CID 66256805
1-[2-(2-methylprop-2-enoxy)ethyl]-3-(oxolan-3-yl)urea
CID 115759183
4-(1-methoxypropan-2-ylcarbamoylamino)-3-methyloxolane-3-carboxylic acid
CID 66250728
3-methyl-4-(2-thiophen-2-ylethylcarbamoylamino)oxolane-3-carboxylic acid
CID 66250926
4-(cyclopropanecarbonylamino)-3-methyloxolane-3-carboxylic acid
CID 66255483
3-methyl-4-[(2-methylcyclohexyl)methylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249187
3-methyl-4-[2-(1,3-thiazol-4-yl)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66249390

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The IUPAC name of 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid (CID 114469245) is 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is C=C(C)COCCNC(=O)NC1COCC1(C)C(=O)O.
What is the InChIKey of 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
The InChIKey is KJGDKEYOZYJHBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-9(2)6-19-5-4-14-12(18)15-10-7-20-8-13(10,3)11(16)17/h10H,1,4-8H2,2-3H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid?
3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 0.37, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[2-(2-methylprop-2-enoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid is sourced from PubChem (CID 114469245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).